Gaussian 09 GINC-KIMIK2030 CBGUSER 000286872 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.2237999999997 0 1 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22013.inp" -scrdir="/scratch/" chk=000286872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 21 22 22 24 25 25 25 26 26 26 27 27 27 28 28 28 18 25 20 26 21 27 23 28 8 8 10 24 14 10 12 29 30 11 13 15 14 16 17 19 22 18 31 21 32 20 33 20 24 34 23 23 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.3923 1.4561 1.3818 1.4549 1.3627 1.4539 1.3853 1.45 1.2228 1.2234 1.3351 1.3854 1.4701 1.5081 1.5043 1.1247 1.1135 1.4469 1.4225 1.4265 1.4056 1.4055 1.4282 1.4291 1.4163 1.3745 1.0905 1.398 1.0919 1.3766 1.0898 1.441 1.3762 1.0874 1.433 1.3827 1.0953 1.0959 1.0953 1.0952 1.0936 1.0955 1.0937 1.0965 1.0951 1.0958 1.0963 1.0944 1.0941 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 20 21 23 10 5 5 6 10 10 10 12 12 29 7 7 9 10 10 13 9 9 14 11 11 17 8 8 12 11 11 18 12 12 21 13 13 20 1 1 15 13 13 24 2 2 17 3 3 16 14 14 23 4 4 21 7 7 19 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 24 6 14 14 12 29 30 29 30 30 9 11 11 13 15 15 14 16 16 17 19 19 12 22 22 18 31 31 21 32 32 20 33 33 15 20 20 24 34 34 17 18 18 16 23 23 23 35 35 21 22 22 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 113.0664 115.4918 118.693 116.9523 119.0815 123.4634 117.4277 119.0785 113.5111 108.2215 109.4758 109.9313 110.0923 105.2659 117.6544 122.5605 119.7834 117.4831 123.2154 119.2908 123.3121 118.1762 118.511 119.8271 118.8576 121.3124 123.0882 115.9947 120.8998 120.1188 120.5263 119.3523 121.2646 120.3902 118.3258 120.0097 119.8904 120.0998 117.9587 121.3207 120.6352 119.1955 119.4169 121.3868 116.5316 123.217 120.066 113.1113 127.3495 119.5372 120.2202 118.3226 121.4559 115.2119 125.2358 119.5485 122.8148 114.4636 122.7216 110.3251 102.1737 109.5519 111.7397 111.3773 111.299 101.9972 108.6361 111.4215 111.4138 111.7184 111.2719 109.9587 109.963 101.6166 111.1454 111.8866 111.8763 110.5892 110.2454 101.5601 111.9291 111.0742 110.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 25 25 18 18 18 26 26 20 20 20 27 27 21 21 21 28 28 23 23 23 24 24 10 10 5 5 6 6 12 12 29 29 30 30 10 10 29 29 30 30 7 7 9 9 10 10 15 15 10 10 13 13 9 9 16 16 9 9 14 14 11 11 19 19 11 11 17 17 8 8 12 12 11 11 31 31 12 12 32 32 13 13 33 33 1 1 15 15 13 13 34 34 3 3 16 16 14 14 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 25 25 25 20 20 26 26 26 21 21 27 27 27 23 23 28 28 28 10 10 24 24 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 23 15 20 37 38 39 17 18 40 41 42 16 23 43 44 45 21 22 46 47 48 9 11 19 36 12 22 12 22 7 11 7 11 7 11 14 16 14 16 14 16 13 15 13 15 17 19 17 19 18 31 18 31 8 22 8 22 21 32 21 32 20 33 20 33 24 34 24 34 23 35 23 35 1 20 1 20 3 23 3 23 2 18 2 18 2 17 2 17 7 36 7 36 4 22 4 22 4 21 4 21 -109.0166 74.3231 -58.3356 -177.2811 64.6235 -129.2016 55.7531 -170.6017 71.651 -51.2773 -178.2779 2.2435 61.1309 -61.5686 179.7861 -171.3881 9.3244 58.164 -66.1526 176.1271 179.8198 0.3006 0.4478 -179.6052 159.8566 -18.6369 -22.0765 159.4299 8.3975 -172.0695 -113.9192 65.6139 131.8482 -48.6187 -84.1173 96.1996 37.2472 -142.436 152.7698 -26.9134 -0.8774 177.9217 179.6134 -1.5876 -178.6644 0.7222 2.4876 -178.1258 179.5794 -1.0135 -1.6422 177.7649 0.2359 178.6579 179.9181 -1.66 -179.3667 -0.996 0.9346 179.3053 -1.2532 178.8456 179.3757 -0.5256 -0.0453 179.6359 179.3318 -0.987 179.9633 0.383 1.4343 -178.146 -177.1134 -0.4291 3.4725 -179.8432 -179.5013 0.0222 2.0952 -178.3812 -176.0346 -0.8238 3.8664 179.0773 -6.8587 178.2638 176.5698 1.6923 -0.5716 179.4859 179.7537 -0.1888 -0.1573 179.1738 -179.606 -0.275 178.8172 -0.4419 -1.616 179.125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 243 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 16941 LenP2D= 51776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.38D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00169 0.00392 0.00783 0.00850 0.00955 0.01041 0.01070 0.01307 0.01444 0.01500 0.01627 0.01652 0.01692 0.01721 0.01774 0.01863 0.01915 0.01924 0.01974 0.01990 0.01999 0.02020 0.02024 0.02062 0.02063 0.02107 0.02113 0.02137 0.02219 0.02230 0.02314 0.02847 0.03496 0.04940 0.06368 0.09561 0.09955 0.09980 0.10041 0.10059 0.10268 0.10544 0.10561 0.10612 0.10677 0.13458 0.15524 0.15700 0.15816 0.15953 0.15996 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16022 0.16051 0.16071 0.16112 0.16186 0.16296 0.16943 0.19116 0.22415 0.22567 0.22903 0.23125 0.23583 0.23946 0.24091 0.24498 0.24714 0.24900 0.24970 0.24996 0.25031 0.25045 0.25121 0.25423 0.26190 0.27584 0.31202 0.31307 0.31580 0.32176 0.32447 0.32546 0.33492 0.33937 0.33980 0.34085 0.34097 0.34129 0.34154 0.34187 0.34220 0.34289 0.34326 0.34376 0.34397 0.34525 0.34598 0.34787 0.34854 0.35081 0.35239 0.36422 0.37557 0.37685 0.37754 0.38258 0.38737 0.39226 0.39835 0.40288 0.40872 0.41075 0.41388 0.42369 0.43668 0.44691 0.46006 0.46825 0.47867 0.47969 0.48834 0.49248 0.49852 0.51734 0.53422 0.55112 0.56527 0.69497 0.86872 1.20267 RFO step: Lambda=-4.75090927D-08. 1 2 3 0.00169308 0.00000113 0.00000000 0.00000055 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.67093 2.80492 2.66544 2.80372 2.62601 2.79408 2.65419 2.77325 2.45401 2.44832 2.54702 2.61405 2.78136 2.89244 2.86809 2.08621 2.09380 2.73478 2.73700 2.70388 2.69140 2.66291 2.70249 2.70732 2.67483 2.63502 2.06629 2.67229 2.06798 2.63464 2.06941 2.73148 2.63311 2.06926 2.71165 2.65168 2.06352 2.06944 2.08776 2.07942 2.09020 2.07928 2.09062 2.08671 2.08551 2.07925 2.07991 2.09116 2.09124 2.07805 1.99565 2.00926 2.13089 2.04473 2.07257 2.13706 2.06300 2.08300 1.99382 1.88871 1.89205 1.92010 1.89378 1.87147 2.05352 2.13850 2.09108 2.06018 2.15092 2.07193 2.19451 2.06434 2.02408 2.08333 2.06010 2.13963 2.14393 2.01510 2.12406 2.11317 2.11689 2.05286 2.16230 2.09041 2.03022 2.11041 2.10227 2.07042 2.07230 2.11483 2.09552 2.07837 2.09958 2.10524 2.07164 2.11965 2.09067 1.99663 2.21506 2.07088 2.11415 2.04263 2.12636 2.05296 2.15926 2.07074 2.15663 2.01046 2.11609 1.93577 1.83953 1.91768 1.93048 1.91914 1.91993 1.83746 1.91629 1.93760 1.91864 1.93220 1.92017 1.93364 1.93823 1.81399 1.91296 1.92637 1.93712 1.94074 1.93826 1.83341 1.91444 1.91800 1.91762 -2.00558 1.17092 -1.01381 -3.10365 1.11168 -2.08625 1.10870 -3.07806 1.14065 -0.98641 -2.77562 0.40431 0.87826 -1.25196 2.94727 3.13243 0.01417 1.06871 -1.06837 -3.14055 -3.13369 -0.00666 0.00117 -3.13738 3.02825 -0.12789 -0.12981 2.99723 -0.11485 3.04090 -2.25998 0.89577 1.99891 -1.12853 -1.22285 1.89318 0.90515 -2.26201 2.94754 -0.21962 0.00746 3.12970 3.13418 -0.02676 -3.12802 -0.00274 0.03203 -3.12587 -3.13195 -0.01544 -0.00984 3.10668 -0.03986 3.11718 3.12677 0.00063 -3.11721 -0.00080 0.00130 3.11771 -0.01077 3.11648 -3.13528 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-0.00015 -0.00006 -0.00043 -0.00034 0.00028 0.00019 0.00032 0.00022 2.67089 2.80494 2.66550 2.80374 2.62601 2.79405 2.65422 2.77324 2.45397 2.44831 2.54700 2.61403 2.78130 2.89246 2.86807 2.08623 2.09379 2.73478 2.73699 2.70389 2.69143 2.66288 2.70251 2.70731 2.67483 2.63502 2.06629 2.67234 2.06798 2.63462 2.06942 2.73149 2.63313 2.06926 2.71164 2.65168 2.06353 2.06944 2.08775 2.07942 2.09020 2.07929 2.09062 2.08672 2.08549 2.07926 2.07991 2.09116 2.09124 2.07805 1.99577 2.00916 2.13109 2.04476 2.07258 2.13705 2.06301 2.08300 1.99389 1.88865 1.89198 1.92012 1.89384 1.87145 2.05363 2.13849 2.09098 2.06018 2.15090 2.07195 2.19452 2.06431 2.02410 2.08331 2.06010 2.13965 2.14400 2.01512 2.12398 2.11317 2.11687 2.05289 2.16233 2.09042 2.03018 2.11041 2.10226 2.07043 2.07225 2.11490 2.09551 2.07836 2.09960 2.10522 2.07167 2.11960 2.09069 1.99649 2.21524 2.07086 2.11424 2.04256 2.12634 2.05301 2.15923 2.07072 2.15663 2.01048 2.11608 1.93578 1.83948 1.91767 1.93052 1.91914 1.91993 1.83746 1.91631 1.93761 1.91864 1.93219 1.92016 1.93371 1.93823 1.81398 1.91294 1.92637 1.93708 1.94074 1.93827 1.83342 1.91444 1.91799 1.91761 -2.00614 1.17041 -1.01365 -3.10352 1.11184 -2.08580 1.10912 -3.07826 1.14043 -0.98663 -2.77794 0.40173 0.87977 -1.25046 2.94881 3.13255 0.01421 1.06873 -1.06835 -3.14054 -3.13403 -0.00652 0.00125 -3.13745 3.02827 -0.12799 -0.12986 2.99706 -0.11371 3.04156 -2.25888 0.89639 2.00011 -1.12780 -1.22279 1.89330 0.90520 -2.26189 2.94760 -0.21949 0.00723 3.12944 3.13445 -0.02652 -3.12795 -0.00264 0.03213 -3.12575 -3.13203 -0.01550 -0.00995 3.10659 -0.04015 3.11702 3.12642 0.00040 -3.11721 -0.00071 0.00137 3.11786 -0.01080 3.11646 -3.13533 -0.00807 -0.00218 3.13907 3.12257 -0.01936 -3.11914 0.01160 0.00796 3.13870 -3.14026 -0.03323 0.02550 3.13254 -3.11795 -0.01103 0.04795 -3.12832 -3.12157 -0.03239 0.03410 3.12328 -0.03450 -3.12220 -3.14067 0.05481 0.00311 -3.14154 -3.13814 0.00040 0.00124 3.12080 -3.10084 0.01872 3.10062 -0.01750 -0.02959 3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.007169 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.272409e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 21 22 22 24 25 25 25 26 26 26 27 27 27 28 28 28 18 25 20 26 21 27 23 28 8 8 10 24 14 10 12 29 30 11 13 15 14 16 17 19 22 18 31 21 32 20 33 20 24 34 23 23 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4134 1.4843 1.4105 1.4837 1.3896 1.4786 1.4045 1.4675 1.2986 1.2956 1.3478 1.3833 1.4718 1.5306 1.5177 1.104 1.108 1.4472 1.4484 1.4308 1.4242 1.4092 1.4301 1.4327 1.4155 1.3944 1.0934 1.4141 1.0943 1.3942 1.0951 1.4454 1.3934 1.095 1.4349 1.4032 1.092 1.0951 1.1048 1.1004 1.1061 1.1003 1.1063 1.1042 1.1036 1.1003 1.1006 1.1066 1.1066 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 20 21 23 10 5 5 6 10 10 10 12 12 29 7 7 9 10 10 13 9 9 14 11 11 17 8 8 12 11 11 18 12 12 21 13 13 20 1 1 15 13 13 24 2 2 17 3 3 16 14 14 23 4 4 21 7 7 19 1 1 1 37 37 38 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 24 6 14 14 12 29 30 29 30 30 9 11 11 13 15 15 14 16 16 17 19 19 12 22 22 18 31 31 21 32 32 20 33 33 15 20 20 24 34 34 17 18 18 16 23 23 23 35 35 21 22 22 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 114.3423 115.1223 122.0909 117.1543 118.7497 122.4446 118.2014 119.3469 114.2376 108.2149 108.4067 110.0136 108.5058 107.2275 117.6581 122.5268 119.8099 118.0394 123.2385 118.7131 125.736 118.2778 115.9712 119.3661 118.0351 122.5918 122.8381 115.4569 121.6996 121.0757 121.289 117.6203 123.8907 119.7716 116.3231 120.9174 120.4514 118.6263 118.7342 121.1709 120.0646 119.082 120.2968 120.6212 118.6964 121.4467 119.7865 114.3987 126.9134 118.653 121.1319 117.0338 121.8313 117.6258 123.7163 118.6449 123.5656 115.191 121.2432 110.9113 105.3972 109.8751 110.6084 109.9585 110.0039 105.2786 109.7951 111.0166 109.9299 110.7071 110.0177 110.7894 111.0523 103.9337 109.6048 110.3728 110.9888 111.1963 111.0539 105.0469 109.6895 109.8932 109.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 25 25 18 18 18 26 26 20 20 20 27 27 21 21 21 28 28 23 23 23 24 24 10 10 5 5 6 6 12 12 29 29 30 30 10 10 29 29 30 30 7 7 9 9 10 10 15 15 10 10 13 13 9 9 16 16 9 9 14 14 11 11 19 19 11 11 17 17 8 8 12 12 11 11 31 31 12 12 32 32 13 13 33 33 1 1 15 15 13 13 34 34 3 3 16 16 14 14 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 18 18 25 25 25 20 20 26 26 26 21 21 27 27 27 23 23 28 28 28 10 10 24 24 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 23 23 23 15 20 37 38 39 17 18 40 41 42 16 23 43 44 45 21 22 46 47 48 9 11 19 36 12 22 12 22 7 11 7 11 7 11 14 16 14 16 14 16 13 15 13 15 17 19 17 19 18 31 18 31 8 22 8 22 21 32 21 32 20 33 20 33 24 34 24 34 23 35 23 35 1 20 1 20 3 23 3 23 2 18 2 18 2 17 2 17 7 36 7 36 4 22 4 22 4 21 4 -114.9113 67.0887 -58.0869 -177.8259 63.6944 -119.5332 63.5239 -176.3596 65.3545 -56.517 -159.0315 23.1652 50.3208 -71.7319 168.866 179.4749 0.8121 61.2325 -61.2133 -179.9405 -179.5472 -0.3819 0.0668 -179.7587 173.5062 -7.3278 -7.4376 171.7284 -6.5802 174.2308 -129.4872 51.3238 114.5292 -64.6597 -70.0639 108.4713 51.8615 -129.6034 168.8816 -12.5833 0.4276 179.3185 179.5756 -1.5335 -179.2223 -0.1567 1.8353 -179.099 -179.4475 -0.8844 -0.5636 177.9994 -2.284 178.601 179.1509 0.036 -178.603 -0.0458 0.0745 178.6316 -0.6169 178.5612 -179.6381 -0.46 -0.1314 179.8514 178.9021 -1.1151 -178.726 0.654 0.4504 179.8304 -179.9297 -1.9069 1.4562 179.4789 -178.643 -0.6444 2.7543 -179.2471 -178.8494 -1.8544 1.9578 178.9528 -1.9765 -178.8867 -179.9502 3.1396 0.1905 -179.9942 -179.7922 0.0231 0.0796 178.8122 -177.6407 1.0919 177.6364 -1.0136 -1.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925220 0.000000 9.329879 10.672298 0.000000 10.828823 12.075708 2.854903 0.000000 8.611129 9.565326 6.268821 5.002054 0.000000 6.584842 7.846289 6.328452 5.970844 2.154518 0.000000 6.097967 6.412707 5.416846 6.012916 4.232297 3.591149 0.000000 7.534171 8.676385 5.627239 4.905763 1.222816 1.223444 3.498186 0.000000 5.165944 6.588513 4.793422 5.717420 4.214111 2.753161 2.434302 3.034482 0.000000 4.898370 5.648416 5.556552 6.467853 4.571604 3.290447 1.335116 3.575504 1.508067 0.000000 3.686502 4.204210 6.770468 7.892674 5.739368 4.195641 2.440387 4.758830 2.556484 1.446925 0.000000 6.656080 8.008505 3.621248 4.215699 3.578998 2.866564 2.741332 2.528497 1.504309 2.519370 3.860391 0.000000 4.204477 3.666371 7.676786 8.739232 6.456268 5.165402 2.825286 5.647598 3.839985 2.452888 1.422464 4.965798 0.000000 7.627319 8.878519 4.157419 3.731897 2.304928 2.325161 3.237533 1.470127 2.561497 3.352820 4.729279 1.405620 5.709487 0.000000 2.371083 3.723557 7.354536 8.650814 6.493669 4.629606 3.749523 5.415028 2.979885 2.527825 1.426521 4.467088 2.458430 5.422687 0.000000 7.297696 8.678636 2.303623 3.668227 4.705455 4.252670 3.501759 3.791348 2.497038 3.389406 4.642701 1.405533 5.687451 2.416061 5.211216 0.000000 3.716694 2.345989 8.932560 10.134115 7.737499 6.307042 4.253347 6.925187 5.022445 3.769070 2.466579 6.272404 1.428182 7.060055 2.831249 6.961492 0.000000 1.392261 2.483400 8.617345 10.008694 7.714386 5.825384 4.867629 6.683722 4.354113 3.770765 2.427346 5.837731 2.812857 6.778498 1.374502 6.535159 2.441070 0.000000 5.632965 4.835363 7.539080 8.353686 6.176228 5.348369 2.424782 5.566197 4.287816 2.780149 2.455167 5.057293 1.429070 5.605833 3.758156 5.727837 2.490653 4.241480 0.000000 2.469919 1.381806 9.343034 10.695693 8.287877 6.588409 5.078714 7.368137 5.226110 4.269987 2.824612 6.632233 2.429237 7.512365 2.446247 7.317676 1.376564 1.440959 3.741399 0.000000 8.694655 10.026306 1.362659 2.379919 4.914497 5.018293 4.453407 4.270416 3.798526 4.620327 5.947311 2.443240 6.898173 2.802373 6.593539 1.397984 8.220059 7.921624 6.748069 8.661023 0.000000 8.992052 10.213707 3.725459 2.457904 2.687858 3.538983 4.250756 2.447927 3.855953 4.603187 6.026917 2.454867 6.924700 1.416304 6.777996 2.804140 8.313706 8.139860 6.647721 8.839713 2.433048 0.000000 9.467110 10.735047 2.505940 1.385342 4.062697 4.722964 4.770930 3.732284 4.337825 5.124946 6.546870 2.834269 7.449024 2.426746 7.281177 2.446051 8.833879 8.643598 7.161352 9.353690 1.433023 1.382694 0.000000 6.391851 6.057320 6.496661 7.071943 5.135753 4.648313 1.385401 4.601347 3.717590 2.345196 2.787236 4.120579 2.419646 4.519044 4.213350 4.773279 3.734132 5.039913 1.376165 4.848843 5.639126 5.424879 5.928120 0.000000 1.456060 3.209828 10.453478 11.717406 8.972151 6.901226 6.934192 7.977773 6.021013 5.770058 4.574270 7.513561 4.986529 8.309605 3.335541 8.323873 4.378390 2.376345 6.376351 3.126110 9.705823 9.711608 10.339334 7.179793 0.000000 2.951391 1.454947 11.066658 12.737327 10.610049 8.803982 7.343946 9.634718 7.254667 6.477032 5.055937 8.684780 4.712378 9.694021 4.345089 9.195916 3.487948 3.036666 5.925343 2.399331 10.560502 11.013447 11.410198 7.094959 3.396637 0.000000 10.782233 12.081369 1.453936 2.540006 6.980365 7.385476 6.594283 6.539210 6.149027 6.882260 8.145147 4.860625 8.991388 5.108432 8.784768 3.656151 10.277059 10.055666 8.727881 10.749106 2.423469 4.312524 2.933643 7.601652 11.894500 12.491162 0.000000 11.755790 12.903505 4.296129 1.449996 4.855579 6.276411 6.673285 5.110592 6.591281 7.255812 8.702111 5.106260 9.474200 4.265963 9.528860 4.858019 10.893596 10.888945 8.974487 11.525723 3.701820 2.851739 2.417142 7.639593 12.537517 13.676636 3.861733 0.000000 4.980258 6.606906 5.628655 6.233178 3.942981 2.064147 3.116381 2.743825 1.124702 2.144749 2.873846 2.163658 4.187539 2.755780 2.993731 3.352522 5.247784 4.309089 4.768369 5.299858 4.543866 4.137966 4.860296 4.313129 5.598356 7.330570 6.931798 6.965848 0.000000 4.726917 6.441186 4.739399 6.147636 5.253751 3.718173 3.225250 4.053892 1.113531 2.152670 2.772354 2.157266 4.125163 3.424512 2.799584 2.612110 5.131832 4.104970 4.787244 5.125023 3.994576 4.586230 4.816634 4.402221 5.739025 6.893057 6.166973 7.181378 1.778880 0.000000 2.577780 4.610754 6.987085 8.291580 6.305888 4.325042 4.115499 5.152131 2.640670 2.786311 2.191884 4.116053 3.451534 5.098254 1.090472 4.844074 3.921485 2.132556 4.642486 3.432859 6.226702 6.444934 6.925270 4.862860 3.483279 5.062675 8.421063 9.204344 2.479319 2.258281 0.000000 6.865951 8.281407 2.468614 4.522773 5.684522 4.971738 3.778594 4.693292 2.695803 3.473968 4.496208 2.172670 5.535851 3.413219 4.933902 1.091889 6.696524 6.171465 5.715117 6.962840 2.143625 3.895563 3.428072 4.943523 8.016667 8.650941 3.921589 5.807034 3.663014 2.387010 4.578273 0.000000 4.607217 2.558268 9.695390 10.851125 8.424783 7.150115 4.892552 7.708643 5.983682 4.637017 3.452927 7.148598 2.185989 7.874637 3.921019 7.808104 1.089774 3.433865 2.727984 2.141776 9.008621 9.074431 9.590719 4.095322 5.149541 3.720019 10.995141 11.563841 6.242755 6.143504 5.011217 7.552246 0.000000 6.259919 4.947300 8.428646 9.201935 6.996931 6.302531 3.410657 6.496896 5.374764 3.867346 3.439475 6.101982 2.179698 6.588979 4.633519 6.727960 2.719178 4.882708 1.087373 4.088687 7.684835 7.564630 8.067674 2.152883 6.928409 6.075256 9.562101 9.765419 5.835452 5.856742 5.591772 6.698315 2.502651 0.000000 9.765848 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10.995996 12.371574 9.807367 7.692268 7.856510 8.778589 6.738911 6.639018 5.491565 8.210145 5.977433 9.053469 4.162629 8.939769 5.347992 3.242029 7.387674 4.032720 10.317587 10.435995 11.008054 8.169887 1.095226 3.767910 12.438260 13.240535 6.305752 6.328129 4.130586 8.568081 6.098119 7.949297 11.129851 9.250694 1.813260 0.000000 2.093269 3.911105 10.181477 11.217929 8.197986 6.109309 6.628919 7.243803 5.595983 5.466070 4.432973 7.047587 4.997613 7.705583 3.253048 7.982987 4.632336 2.678899 6.321250 3.574355 9.330802 9.111720 9.840532 6.982929 1.093571 4.357414 11.597504 11.955837 5.001143 5.445252 3.240140 7.807342 5.467786 6.952599 9.706558 8.032873 1.807997 1.807074 0.000000 3.736837 1.994930 12.152704 13.777257 11.454282 9.639891 8.290285 10.515326 8.251840 7.452990 6.014239 9.697628 5.581772 10.659577 5.305231 10.256514 4.263407 3.955182 6.737701 3.244666 11.623962 11.997299 12.441699 7.967015 3.819515 1.095546 13.577575 14.685497 8.259831 7.926156 6.008453 9.733226 4.311663 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3.947712 7.196666 6.390571 8.888519 4.271266 11.118888 9.359139 5.022160 7.114729 13.073918 13.151609 12.175343 14.046979 12.635271 12.737613 0.000000 11.747977 13.197185 2.136721 2.415067 7.176991 7.820208 7.336171 6.826868 6.745251 7.657246 9.031204 5.393530 9.987450 5.450466 9.655228 4.254550 11.339762 11.024533 9.691562 11.808832 2.916410 4.491904 3.100919 8.437356 12.801755 13.669000 1.100291 3.629547 7.389242 6.734807 9.204168 4.598517 12.119934 10.556993 5.074187 8.385362 13.507043 13.372135 12.420907 14.761267 13.448042 13.323220 1.800954 0.000000 11.517039 12.861319 2.044821 3.874976 8.159933 8.427378 7.308881 7.597138 6.810584 7.605431 8.876506 5.694503 9.767509 6.139515 9.489971 4.349828 11.055178 10.792539 9.490276 11.516918 3.339876 5.487615 4.120803 8.322637 12.713829 13.175378 1.100641 5.215414 7.613484 6.560479 9.099662 4.282427 11.799570 10.317423 6.267072 8.295715 13.390891 13.259351 12.485835 14.275618 12.830618 12.838325 1.809715 1.813724 0.000000 11.753473 12.743882 4.887720 2.133676 4.379757 6.124185 6.450464 4.833265 6.665102 7.145790 8.553202 5.214941 9.229885 4.197015 9.464949 5.122435 10.638803 10.806611 8.631216 11.355769 4.120152 2.845575 2.771032 7.289419 12.463357 13.644171 4.680346 1.106595 7.076950 7.321380 9.249104 6.113266 11.271560 9.342722 2.342470 6.976130 12.984749 13.244157 11.831962 14.650670 13.589199 13.511940 4.244922 4.359787 5.755911 0.000000 11.617905 12.980149 4.877405 2.131943 4.399099 6.028593 7.051523 4.791335 6.632052 7.440091 8.815099 5.181051 9.710563 4.166630 9.492001 5.097651 11.075810 10.849643 9.358868 11.596865 4.112601 2.833070 2.768746 8.098049 12.259756 13.835292 4.857167 1.106638 6.833587 7.236356 9.083975 6.093737 11.831081 10.192144 2.339028 8.004265 12.899459 12.935264 11.561930 14.839938 13.882789 13.571892 4.830644 4.265060 5.915491 1.809528 0.000000 12.828546 14.065081 4.829110 2.049592 5.842169 7.442878 7.823022 6.177656 7.669524 8.385197 9.818036 6.155999 10.627539 5.342016 10.608283 5.741037 12.038561 11.987194 10.124283 12.661188 4.478745 3.929497 3.327953 8.778603 13.595840 14.862771 4.265976 1.099655 8.072041 8.153700 10.256651 6.613836 12.736121 10.892272 3.642398 8.523077 14.211614 14.291224 12.977936 15.898858 14.792698 14.636447 4.061332 3.572899 5.242427 1.806078 1.805873 0.000000 0.3865491 0.0734758 0.0715679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 16834 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1332.66783496936 -1332.61767259409 0.050162375263 -1332.95584051632 -0.338167922226 -1333.05973551678 -0.103895000463 -1333.12104652932 -0.061311012536 -1333.12755965929 -0.006513129974 -1333.13007312698 -0.002513467689 -1333.13075352388 -0.000680396894 -1333.13081881433 -0.000065290455 -1333.13082287332 -0.000004058988 -1333.13085354410 -0.000030670780 -1333.13086741431 -0.000013870207 -1333.13085875523 0.000008659081 -1333.13086814762 -0.000009392396 -1333.13086866062 -0.000000513003 -1333.13086867402 -0.000000013394 -1333.13086867437 -0.000000000349 -1333.13086867447 -0.000000000098 -1333.13086867445 0.000000000018 -1333.13086867 19 1.328558024639e+03 -8.210633957972e+03 3.001504837004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96208722e-01 1.07254505e+00 7.77118721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000665498 0.005295469 0.008526906 -0.004877517 -0.007735743 -0.004431593 0.000709460 0.005983267 0.004030151 0.005016683 -0.003639196 -0.003614608 0.056457530 -0.035339446 -0.070754890 -0.083625402 -0.039636427 0.026805669 0.006981399 0.003231649 -0.008858156 0.025799254 0.060239029 0.034409595 -0.009559392 -0.013523451 0.015274988 -0.008427561 -0.000564718 0.002924174 0.010670473 -0.005288611 0.006029696 -0.009640944 -0.003201196 0.008404838 -0.009917763 0.006476819 -0.010587862 0.012069796 0.009572485 0.000764932 0.015159197 0.003015116 -0.004046039 -0.004761363 -0.009158634 -0.006657675 0.015023348 0.001288220 -0.007859783 -0.002428255 0.007154879 -0.001719538 -0.008020110 0.001128246 -0.001026578 0.003643358 -0.004159651 -0.000769219 -0.010754798 -0.007883044 -0.002129718 -0.004344587 -0.012967268 -0.008789956 -0.005769537 0.012939171 0.010886158 0.014267853 -0.001310011 0.000335056 -0.005418767 0.000295028 0.010090097 -0.012146406 -0.002321244 -0.000418982 0.002420501 0.014722073 0.010791762 0.007543830 0.007927296 0.006140389 0.002177861 0.012467922 -0.000987994 0.003005535 0.001680272 -0.003992967 -0.001108549 -0.000496028 0.002309858 0.000159212 0.000536881 0.000632542 -0.003097146 0.000649500 -0.001410382 -0.001573650 0.002268216 -0.004498026 -0.001864528 0.000820706 0.000715947 -0.001782814 0.000195608 -0.000374690 -0.005433535 -0.003143121 -0.004523110 -0.005254277 -0.008064664 0.000414296 0.002422508 -0.007739626 -0.002118228 -0.005869504 0.004365254 0.005822493 -0.001092080 0.008227185 0.002953134 -0.000389842 0.001113524 0.004279990 0.004750128 0.002912674 -0.000786873 0.004821256 0.002288910 0.001044576 0.006408151 0.004035306 0.000994893 -0.000904656 -0.002010586 -0.007737279 0.002520661 -0.008211148 -0.001346135 0.005369489 -0.004436893 -0.005141861 0.083625402 0.014354596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1333.16081919767 -1333.16084824776 -0.000029050096 -1333.16085186536 -0.000003617602 -1333.16099835574 -0.000146490372 -1333.16100411902 -0.000005763285 -1333.16098649185 0.000017627175 -1333.16100500303 -0.000018511184 -1333.16100712735 -0.000002124316 -1333.16100713639 -0.000000009038 -1333.16100713667 -0.000000000288 -1333.16100713675 -0.000000000080 -1333.16100713682 -0.000000000062 -1333.16100714 12 1.327028325736e+03 -8.158809158928e+03 2.976740125281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809838 -18.805037 -18.788869 -18.787149 -18.777942 -18.776257 -14.189514 -13.989738 -9.986459 -9.983903 -9.971864 -9.969845 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13233 0.85942 0.94041 0.91758 1.23638 1.06947 1.11961 0.37243 0.28082 0.36825 1.13233 0.85942 0.94069 0.91553 0.98607 1.23645 1.20364 0.21206 0.43108 0.37932 1.13230 0.85940 0.94314 0.89872 1.10330 1.13394 1.19646 0.26337 0.32283 0.40946 1.13231 0.85938 0.94137 0.90855 1.00200 1.20526 1.22686 0.22351 0.38232 0.40291 1.13274 0.85885 0.98793 0.92974 1.18180 1.11928 0.99068 0.36144 0.36440 0.30735 1.13274 0.85885 0.98733 0.93690 0.88429 1.22187 1.18716 0.19097 0.41379 0.40769 1.15974 0.83028 0.88427 0.76378 1.16660 0.85006 0.91288 0.29313 0.22583 -0.05516 1.15966 0.83046 0.89179 0.65850 0.95092 0.98775 0.96873 0.09252 0.22989 0.21533 1.17419 0.81406 0.71937 0.74144 0.85567 0.94917 0.90142 0.07632 0.22064 0.18041 1.17444 0.81378 0.76555 0.39452 0.90526 0.76760 0.86607 0.07749 0.19492 0.00086 1.17430 0.81375 0.74723 0.49565 0.91503 0.81232 0.89327 -0.10528 0.15148 -0.11122 1.17439 0.81381 0.75682 0.39189 0.91106 0.84887 0.81664 -0.17461 -0.07428 -0.00208 1.17436 0.81385 0.75623 0.42005 0.92006 0.78983 0.89681 -0.23588 0.13996 -0.20523 1.17432 0.81377 0.75408 0.45276 0.90849 0.82241 0.85348 -0.15921 0.04123 0.08130 1.17432 0.81389 0.74628 0.60447 0.91634 0.80175 0.91548 0.12634 0.23252 0.19841 1.17432 0.81398 0.74831 0.57553 0.89800 0.88193 0.85617 0.19036 0.18203 0.23720 1.17433 0.81394 0.74620 0.58882 0.91945 0.79963 0.91247 0.14182 0.24873 0.24687 1.17442 0.81384 0.76225 0.36942 0.91771 0.82250 0.79726 -0.03274 0.17700 0.01178 1.17435 0.81400 0.75020 0.55265 0.92899 0.79308 0.90442 0.07232 0.22692 0.13550 1.17443 0.81385 0.76460 0.36631 0.76585 0.83441 0.93415 -0.02465 0.16240 -0.01319 1.17444 0.81387 0.77252 0.33916 0.92627 0.79611 0.81078 -0.03035 0.08439 0.12001 1.17426 0.81393 0.74245 0.60089 0.91261 0.88363 0.85608 0.17145 0.19023 0.20966 1.17438 0.81392 0.76502 0.33936 0.76062 0.90382 0.88870 -0.04255 0.06127 0.09188 1.17441 0.81413 0.76485 0.50023 0.92518 0.78513 0.87677 0.16427 0.22152 0.16797 1.17438 0.81431 0.74691 0.69824 0.90670 0.74237 0.97601 0.17633 0.09002 0.20398 1.17438 0.81431 0.74695 0.69815 0.89480 0.88364 0.84755 0.16949 0.16208 0.13783 1.17438 0.81428 0.75266 0.68202 0.74560 0.91198 0.96713 0.08958 0.16584 0.19324 1.17435 0.81430 0.74898 0.69226 0.89534 0.86137 0.87609 0.18533 0.14195 0.14611 0.50493 0.23766 0.51168 0.25610 0.51307 0.21972 0.51133 0.22422 0.51029 0.23090 0.51417 0.24818 0.50476 0.19931 0.51724 0.24456 0.50975 0.23743 0.51390 0.25472 0.51218 0.25814 0.51385 0.25429 0.51261 0.26303 0.50899 0.23317 0.51214 0.25992 0.51123 0.24062 0.51362 0.25590 0.51093 0.25575 0.51097 0.25608 0.51286 0.24308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296683 -0.296588 -0.262914 -0.284478 -0.234202 -0.221601 -0.031412 0.014447 -0.632694 0.039516 0.213459 0.537491 0.529971 0.257369 -0.529802 -0.557836 -0.592266 0.186561 -0.352410 0.221829 0.192811 -0.555201 0.243563 -0.394461 -0.529241 -0.529169 -0.496710 -0.536088 0.257412 0.232216 0.267211 0.264447 0.258811 0.237650 0.295933 0.238203 0.252827 0.231387 0.229687 0.231866 0.224363 0.257836 0.227942 0.248144 0.230479 0.233317 0.232954 0.244054 0.00000 4.36886533e-01 1.19063371e+00 7.15808238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1105 3.0263 1.8194 3.7016 -102.3624 -164.0863 -162.5342 5.7845 -4.9563 -9.6882 40.6319 -21.0920 -19.5399 5.7845 -4.9563 -9.6882 154.2274 -4.2489 -68.7865 -6.8621 14.9099 20.3295 -12.2393 9.0798 20.6596 23.5964 -12579.5165 -1864.3241 -1778.7623 -305.8424 -694.3115 -124.2052 -128.0468 -122.1546 -168.4487 -2615.9860 -2959.9808 -596.3953 -47.4677 -13.5984 -78.4909 0 -1333.1610071 5.234E-9 1.647E-5 30.2088402,-15.6813934,-14.5274468,4.3006165,-3.6848829,-7.2029096 C01 [X(C20H20N2O6)] 0.4368865 1.1906337 0.7158082 @ 0.000021299 0.000000590 0.000000518 -0.000006355 -0.000014608 -0.000011346 -0.000015184 -0.000007094 -0.000011866 0.000006529 -0.000013699 -0.000022577 -0.000016258 0.000010595 0.000025459 0.000028291 -0.000000341 -0.000005882 -0.000032814 -0.000006517 -0.000000741 0.000010531 0.000009860 0.000005752 0.000030479 -0.000000189 -0.000001330 0.000025449 0.000048269 -0.000012989 -0.000000668 0.000000589 -0.000001613 0.000012102 0.000032439 0.000038320 0.000018517 -0.000002702 -0.000002103 -0.000044121 -0.000081351 -0.000069015 -0.000012708 -0.000007206 0.000017967 -0.000043172 -0.000017052 0.000001716 -0.000014041 -0.000005823 0.000010530 -0.000000957 0.000009688 0.000001326 -0.000019860 -0.000000236 0.000001190 0.000009893 0.000004010 -0.000014198 0.000049623 -0.000003399 0.000005416 0.000006003 0.000051008 0.000021075 -0.000018251 -0.000009316 -0.000005603 0.000028048 -0.000022436 0.000004594 -0.000019949 -0.000008419 0.000004880 -0.000007307 0.000015247 0.000010268 -0.000000521 0.000015042 0.000011184 0.000005209 0.000001022 0.000002185 -0.000005985 -0.000002324 0.000003715 -0.000016201 -0.000001106 -0.000006448 0.000004297 -0.000000577 -0.000002890 0.000003756 0.000001916 -0.000002108 0.000002654 0.000000043 -0.000002142 0.000000862 0.000004587 -0.000000174 -0.000004847 -0.000011166 0.000004909 -0.000003011 -0.000000195 -0.000001546 0.000004979 -0.000003611 0.000001443 0.000005436 0.000003114 0.000004511 -0.000001718 0.000000829 0.000000344 -0.000000927 0.000000918 -0.000000203 0.000000531 -0.000002134 0.000003492 -0.000001522 0.000005034 0.000001438 0.000006652 0.000002765 0.000002223 -0.000002946 0.000005491 -0.000002637 0.000002392 0.000001868 -0.000002864 0.000000832 -0.000000036 -0.000000349 0.000002284 -0.000000379 -0.000000904 0.000002677 -0.000003008 -0.000002923 364.2237999999997 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000286872 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2237999999997 0 1 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23280.inp" -scrdir="/scratch/" chk=000286872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000037 0.071012 0.024884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.006255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2521.8797118969 320 752 320 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913164 0.000000 9.720028 11.165205 0.000000 10.999014 12.302238 2.923880 0.000000 8.448700 9.384818 6.364384 4.991931 0.000000 6.179665 7.295761 6.438197 6.083337 2.273800 0.000000 6.161323 6.498985 5.621070 6.153454 4.360557 3.290990 0.000000 7.325874 8.416627 5.675937 4.915737 1.298607 1.295592 3.418605 0.000000 5.214312 6.652739 4.856516 5.806146 4.398739 2.768326 2.464686 3.109177 0.000000 4.948036 5.713531 5.779921 6.602388 4.631028 2.957763 1.347826 3.466014 1.530614 0.000000 3.739677 4.267787 7.084333 8.039167 5.668570 3.707247 2.451237 4.546846 2.576713 1.447182 0.000000 6.719257 8.098733 3.691101 4.292289 3.691929 2.883841 2.789726 2.543253 1.517730 2.560002 3.899331 0.000000 4.260736 3.734490 8.087023 8.932540 6.343202 4.588976 2.856285 5.391702 3.890931 2.482475 1.448358 5.038656 0.000000 7.579544 8.821900 4.205181 3.762530 2.378898 2.390393 3.220706 1.471833 2.618565 3.324456 4.658599 1.424226 5.637721 0.000000 2.415978 3.755295 7.655262 8.784094 6.399070 4.212762 3.765948 5.222108 2.995434 2.532113 1.430833 4.498130 2.477143 5.360572 0.000000 7.548740 8.988706 2.356753 3.716944 4.778143 4.280912 3.624865 3.785443 2.513091 3.535845 4.845453 1.409151 5.951592 2.402476 5.403315 0.000000 3.753287 2.412829 9.389190 10.333429 7.553700 5.681422 4.285942 6.625005 5.061340 3.791721 2.484833 6.337411 1.430097 6.967531 2.837361 7.243763 0.000000 1.413394 2.491195 9.000061 10.174544 7.561906 5.347778 4.911108 6.451853 4.389804 3.801115 2.459936 5.891131 2.847442 6.713063 1.394393 6.779220 2.456674 0.000000 5.692327 4.923705 7.930770 8.546556 6.098847 4.786773 2.446707 5.319909 4.332285 2.802044 2.469977 5.125703 1.432655 5.531970 3.773378 5.969343 2.510954 4.279346 0.000000 2.490348 1.410490 9.794287 10.892619 8.102503 6.016391 5.125554 7.091207 5.268889 4.303614 2.857489 6.699480 2.457194 7.434007 2.460298 7.600345 1.394190 1.445438 3.780283 0.000000 8.951710 10.350591 1.389627 2.429170 4.984918 5.103830 4.596100 4.291885 3.848198 4.775993 6.153328 2.491532 7.169932 2.823385 6.788759 1.414115 8.513379 8.170794 7.005164 8.953131 0.000000 8.973835 10.200758 3.760799 2.475820 2.701663 3.624594 4.269487 2.441468 3.906921 4.609844 5.998273 2.480029 6.902191 1.415458 6.748224 2.785799 8.271851 8.110477 6.625014 8.806282 2.441011 0.000000 9.601413 10.912863 2.526932 1.404536 4.103323 4.831629 4.876935 3.754072 4.404716 5.227318 6.655927 2.889349 7.597692 2.454846 7.380483 2.450463 8.983800 8.770980 7.306250 9.504359 1.434942 1.403209 0.000000 6.449939 6.149808 6.787021 7.234935 5.164153 4.202527 1.383296 4.426171 3.743720 2.350251 2.791332 4.168604 2.436104 4.460832 4.222041 4.942881 3.763552 5.077563 1.393383 4.892659 5.829997 5.413524 6.046622 0.000000 1.484302 3.133290 10.842160 11.866324 8.807156 6.564085 7.062978 7.807239 6.173002 5.894406 4.685149 7.626738 5.058967 8.296496 3.461613 8.599520 4.394879 2.435219 6.452418 3.122121 9.970727 9.702439 10.474453 7.280037 0.000000 3.084872 1.483665 11.574800 13.009103 10.491883 8.344522 7.366861 9.434487 7.301356 6.505533 5.092686 8.785057 4.724263 9.674726 4.398556 9.513803 3.501836 3.107606 5.928637 2.442880 10.903303 11.043584 11.621150 7.102396 3.521211 0.000000 11.156178 12.482346 1.478561 2.786030 7.144654 7.573949 6.670470 6.662653 6.223640 7.025139 8.369089 4.967465 9.266866 5.229427 9.040588 3.722092 10.604199 10.385138 8.948588 11.106315 2.510045 4.460387 3.076690 7.720197 12.279734 12.910209 0.000000 11.799491 13.020037 4.389977 1.467541 4.773011 6.344916 6.832545 5.078242 6.667547 7.366708 8.788780 5.166380 9.606964 4.271674 9.577280 4.901134 11.009670 10.949087 9.139709 11.620251 3.761297 2.856616 2.451086 7.815694 12.538808 13.846171 4.148566 0.000000 4.790071 6.503686 5.604460 6.309973 4.265913 2.331598 3.220839 2.989859 1.103974 2.148935 2.786637 2.160820 4.163950 2.893082 2.815565 3.290430 5.172082 4.143458 4.807207 5.178885 4.540048 4.244898 4.926885 4.395425 5.562953 7.206925 6.987910 7.040820 0.000000 5.025686 6.655090 4.703863 6.188381 5.451411 3.840709 3.138981 4.166212 1.107992 2.154396 2.882966 2.144447 4.224521 3.481502 3.017358 2.556396 5.263805 4.344407 4.801282 5.319401 3.968236 4.618204 4.831948 4.332017 6.161466 7.083668 6.136160 7.219348 1.780715 0.000000 2.595094 4.622235 7.223027 8.412491 6.275636 4.078281 4.147726 5.046579 2.664034 2.805609 2.206345 4.149144 3.481326 5.078789 1.093433 4.998436 3.930000 2.133925 4.670743 3.438077 6.387200 6.444516 7.019009 4.885262 3.621578 5.109940 8.660026 9.241770 2.263856 2.543614 0.000000 7.258290 8.753266 2.490312 4.564908 5.777938 4.995816 3.941674 4.700132 2.699399 3.683036 4.815171 2.171332 5.936947 3.407413 5.244527 1.094329 7.137719 6.558462 6.074874 7.405378 2.137687 3.879204 3.422359 5.188669 8.432869 9.117673 3.918277 5.852700 3.548192 2.279242 4.818062 0.000000 4.632653 2.611011 10.204126 11.085714 8.239278 6.510186 4.946363 7.406602 6.038808 4.677229 3.483080 7.235272 2.198134 7.793925 3.932237 8.121483 1.095087 3.444139 2.769328 2.146136 9.339559 9.048267 9.770199 4.151220 5.130100 3.695652 11.354569 11.718956 6.198712 6.267086 5.024606 8.028383 0.000000 6.343137 5.069700 8.850747 9.396189 6.879728 5.712823 3.430039 6.223774 5.426048 3.896283 3.471613 6.172243 2.198718 6.501899 4.669292 6.981459 2.767651 4.944241 1.095007 4.154811 7.954708 7.526161 8.211112 2.166768 7.009462 6.097651 9.791031 9.930865 5.886040 5.877904 5.636760 7.081908 2.575012 0.000000 9.647363 10.785553 4.694282 2.769407 2.270179 3.856610 4.910756 2.569271 4.761560 5.337648 6.672622 3.442105 7.482908 2.144984 7.449819 3.876403 8.836129 8.771791 7.126129 9.414032 3.449081 1.091970 2.185791 5.918677 10.256647 11.723296 5.192744 2.549319 4.964575 5.573066 7.185195 4.970245 9.562855 7.958528 0.000000 7.537918 7.087423 6.918950 7.130797 5.318810 4.808493 2.098169 4.792928 4.562836 3.310405 3.885043 4.689181 3.442719 4.785824 5.315763 5.334926 4.676269 6.157713 2.173396 5.889647 5.998477 5.500835 6.082287 1.095102 8.344524 8.050352 7.669564 7.617398 5.268586 5.173481 5.952933 5.663348 4.891824 2.519142 5.903425 0.000000 2.143438 2.455843 11.535487 12.504873 9.247516 7.049515 7.338303 8.306881 6.795758 6.287661 4.965674 8.254110 5.021443 8.874160 3.940104 9.265653 4.102353 2.715848 6.360011 2.852048 10.636876 10.288719 11.106807 7.349105 1.104797 3.002749 12.945319 13.141576 6.263934 6.847102 4.353022 9.117090 4.636545 6.755618 10.805341 8.373376 0.000000 2.069131 3.917209 11.411620 12.542387 9.641884 7.397958 7.997789 8.624383 6.894094 6.774555 5.618777 8.336457 6.076853 9.057275 4.301328 9.234934 5.403326 3.328542 7.488499 4.073663 10.605192 10.444656 11.162922 8.287656 1.100382 3.959467 12.871899 13.250648 6.244972 6.772734 4.273505 9.005211 6.119636 8.059268 11.023695 9.363993 1.813069 0.000000 2.131404 3.811505 10.546071 11.333147 8.017876 5.819444 6.784835 7.088613 5.814709 5.628035 4.564950 7.184414 5.060437 7.704577 3.420325 8.260650 4.615007 2.742432 6.384713 3.543082 9.583057 9.095841 9.959714 7.088260 1.106086 4.467895 11.972911 11.909835 5.066341 5.961591 3.460989 8.223794 5.405331 7.004442 9.570383 8.133307 1.810590 1.807479 0.000000 3.872770 2.066957 12.670391 14.065478 11.377226 9.233464 8.367580 10.361318 8.344073 7.531866 6.101259 9.830890 5.646960 10.677079 5.401501 10.593406 4.330511 4.058351 6.797481 3.330390 11.983471 12.056449 12.674212 8.032269 3.964259 1.100310 14.007122 14.872007 8.197204 8.155692 6.093892 10.211372 4.338273 6.856813 12.702734 8.949648 3.248969 4.255218 4.939469 0.000000 3.757843 2.130005 11.342515 12.909458 10.707097 8.628378 7.225151 9.627093 7.345600 6.474113 5.127449 8.782432 4.648975 9.741757 4.635496 9.394517 3.499008 3.534561 5.717919 2.764662 10.757641 11.064446 11.546430 6.883128 4.464971 1.106309 12.626638 13.806645 7.415912 7.054319 5.400156 8.928352 3.579438 5.821281 11.791735 7.772588 4.037989 4.925985 5.369838 1.806785 0.000000 2.384832 2.143767 11.218545 12.747809 10.387351 8.172986 7.416150 9.272318 6.984302 6.406604 5.046893 8.493297 4.995357 9.449245 4.097038 9.177488 3.970878 2.827176 6.313481 2.717347 10.586096 10.823335 11.356530 7.356900 2.969564 1.104239 12.598751 13.628091 6.816548 6.667985 4.603928 8.733813 4.414719 6.652534 11.542793 8.366950 2.761079 3.215080 4.001995 1.813631 1.810971 0.000000 11.369888 12.459615 2.135979 2.732957 6.965723 7.551240 6.392812 6.581870 6.362451 6.951468 8.321655 5.081740 9.077688 5.211538 9.147400 3.969449 10.447300 10.483543 8.595422 11.079018 2.775577 4.379443 3.089435 7.309975 12.484435 12.957174 1.103603 3.947713 7.196667 6.390571 8.888519 4.271266 11.118888 9.359139 5.022160 7.114728 13.073918 13.151609 12.175343 14.046979 12.635271 12.737613 0.000000 11.747977 13.197185 2.136721 2.415066 7.176991 7.820207 7.336171 6.826867 6.745251 7.657246 9.031204 5.393529 9.987451 5.450466 9.655229 4.254551 11.339762 11.024534 9.691562 11.808832 2.916410 4.491904 3.100919 8.437355 12.801755 13.669000 1.100292 3.629546 7.389242 6.734807 9.204168 4.598517 12.119934 10.556993 5.074186 8.385362 13.507043 13.372135 12.420907 14.761267 13.448043 13.323220 1.800955 0.000000 11.517039 12.861318 2.044821 3.874977 8.159934 8.427377 7.308881 7.597138 6.810584 7.605431 8.876506 5.694503 9.767509 6.139515 9.489971 4.349829 11.055178 10.792540 9.490275 11.516919 3.339876 5.487615 4.120803 8.322636 12.713829 13.175378 1.100641 5.215415 7.613484 6.560479 9.099662 4.282427 11.799570 10.317423 6.267072 8.295715 13.390891 13.259351 12.485835 14.275617 12.830618 12.838325 1.809715 1.813724 0.000000 11.753473 12.743882 4.887721 2.133675 4.379758 6.124185 6.450464 4.833265 6.665103 7.145790 8.553202 5.214941 9.229886 4.197016 9.464949 5.122435 10.638803 10.806612 8.631217 11.355769 4.120152 2.845575 2.771032 7.289419 12.463357 13.644172 4.680346 1.106596 7.076951 7.321380 9.249105 6.113267 11.271560 9.342722 2.342471 6.976130 12.984749 13.244157 11.831963 14.650670 13.589200 13.511940 4.244922 4.359786 5.755911 0.000000 11.617904 12.980148 4.877405 2.131943 4.399099 6.028593 7.051524 4.791335 6.632052 7.440090 8.815099 5.181051 9.710563 4.166630 9.492001 5.097650 11.075809 10.849643 9.358869 11.596865 4.112601 2.833070 2.768746 8.098048 12.259755 13.835292 4.857167 1.106638 6.833587 7.236355 9.083975 6.093737 11.831081 10.192144 2.339027 8.004265 12.899459 12.935264 11.561930 14.839938 13.882789 13.571892 4.830645 4.265060 5.915492 1.809528 0.000000 12.828546 14.065081 4.829110 2.049592 5.842170 7.442877 7.823022 6.177656 7.669524 8.385197 9.818035 6.155998 10.627539 5.342015 10.608283 5.741037 12.038560 11.987195 10.124283 12.661188 4.478744 3.929497 3.327953 8.778602 13.595839 14.862771 4.265976 1.099655 8.072041 8.153699 10.256651 6.613835 12.736121 10.892272 3.642398 8.523076 14.211614 14.291223 12.977936 15.898858 14.792698 14.636446 4.061332 3.572898 5.242427 1.806078 1.805873 0.000000 C20H20N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:26,27,25,28,19,24,9,17,16,15,22,13,12,11,10,14,20,21,18,23,7,8,5,6,2,3,1,4/E:(23,24)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1,24.1/rA:48OOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s10;s9;s11;s8s12;s11;s12;s13;s1s15;s13;s2s17s18;s3s16;s14;s4s21s22;s7s19;s1;s2;s3;s4;s9;s9;s15;s16;s17;s19;s22;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3865491 0.0734758 0.0715679 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 16834 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.47D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 301 301 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1332.69365476042 -1332.80795945786 -0.114304697445 -1331.18400091236 1.623958545502 -1332.94673525179 -1.762734339428 -1332.54267445589 0.404060795894 -1333.09955182602 -0.556877370126 -1333.14715382813 -0.047602002114 -1333.15746726746 -0.010313439331 -1333.16078979425 -0.003322526788 -1333.16094928265 -0.000159488394 -1333.16099013551 -0.000040852865 -1333.16101376162 -0.000023626105 -1333.16100663242 0.000007129196 -1333.16101135749 -0.000004725071 -1333.16100614283 0.000005214666 -1333.16102507274 -0.000018929911 -1333.16102549038 -0.000000417648 -1333.16102550295 -0.000000012565 -1333.16102550384 -0.000000000892 -1333.16102550388 -0.000000000037 -1333.16102550394 -0.000000000062 -1333.16102550 21 1.327028217876e+03 -8.158808908492e+03 2.976739953214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.08D+03 1.64D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 8.28D+02 9.17D+00. 144 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.08D+00 1.11D-01. 144 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.90D-03 2.78D-03. 115 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.20D-07 3.27D-05. 17 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.25D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 5.71D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.218 -14.354 226.777 33.047 11.242 208.662 774.165 -51.896 532.093 99.370 48.323 412.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8223.500S 2018-04-16T03:54:27.000+02:00 -18.80984 -18.80504 -18.78888 -18.78716 -18.77792 -18.77625 -14.18950 -13.98973 -9.98646 -9.98391 -9.97187 -9.96986 -9.96303 -9.95980 -9.95115 -9.94830 -9.94543 -9.94436 -9.93811 -9.92877 -9.92739 -9.92381 -9.92309 -9.91496 -9.91480 -9.91403 -9.90921 -9.90900 -1.08530 -0.99078 -0.97277 -0.97132 -0.95097 -0.92841 -0.86150 -0.80571 -0.78478 -0.73591 -0.73042 -0.71198 -0.70256 -0.68357 -0.66870 -0.65912 -0.63925 -0.63592 -0.62256 -0.59659 -0.57309 -0.56447 -0.55892 -0.54329 -0.52198 -0.49269 -0.48026 -0.47558 -0.47357 -0.46706 -0.46304 -0.44755 -0.44159 -0.43525 -0.42906 -0.41970 -0.41669 -0.41242 -0.41151 -0.40866 -0.40746 -0.39955 -0.39906 -0.39568 -0.38938 -0.38537 -0.37879 -0.37484 -0.37203 -0.36446 -0.35395 -0.35356 -0.34164 -0.33268 -0.32090 -0.31650 -0.31155 -0.30429 -0.30132 -0.28764 -0.28347 -0.27574 -0.26096 -0.25609 -0.24604 -0.23711 -0.22530 -0.22446 -0.21537 -0.21410 -0.20151 -0.19835 -0.19340 -0.11685 -0.07932 -0.05266 -0.04180 -0.02659 -0.01323 0.01401 0.02087 0.04289 0.04510 0.05088 0.06992 0.08016 0.08842 0.09315 0.10054 0.10423 0.10800 0.11731 0.12130 0.12577 0.12848 0.13124 0.13949 0.14565 0.14799 0.15260 0.15452 0.15646 0.16046 0.16189 0.16677 0.16925 0.17050 0.17075 0.17391 0.17515 0.17916 0.18472 0.19129 0.20588 0.21013 0.21474 0.21583 0.21863 0.22755 0.23129 0.23439 0.23843 0.24417 0.24785 0.25050 0.25353 0.26162 0.26279 0.27214 0.27887 0.28277 0.28617 0.28897 0.29390 0.29930 0.30052 0.30718 0.31242 0.31785 0.32134 0.32183 0.32682 0.33255 0.33681 0.34601 0.34640 0.35420 0.35795 0.37069 0.37531 0.38294 0.38469 0.38807 0.39176 0.39649 0.40128 0.40918 0.41351 0.41504 0.41643 0.42329 0.42551 0.43899 0.44268 0.44563 0.45659 0.46540 0.47634 0.48077 0.48588 0.49347 0.50314 0.50985 0.51455 0.52515 0.53392 0.54780 0.55778 0.56641 0.57571 0.57643 0.58639 0.59386 0.60576 0.61255 0.61612 0.63126 0.63972 0.64922 0.66754 0.68344 0.69490 0.69817 0.70083 0.72282 0.73081 0.73612 0.74836 0.75660 0.77823 0.78560 0.80050 0.81298 0.81335 0.82414 0.83206 0.84166 0.84658 0.85479 0.87115 0.87712 0.87992 0.88999 0.90196 0.91531 0.92521 0.92973 0.95266 0.95988 0.96603 0.96975 0.97664 0.99281 1.00189 1.02014 1.03068 1.03745 1.04010 1.05353 1.06329 1.06880 1.07323 1.07919 1.09198 1.10045 1.10784 1.11705 1.12238 1.12833 1.14156 1.14577 1.16648 1.17347 1.17487 1.19549 1.19817 1.20877 1.22556 1.24747 1.29665 1.32944 1.34554 1.37663 1.38909 1.41193 1.44178 1.48848 1.52475 1.62975 1.71749 1.75081 1.75834 1.77523 1.81312 22.26688 22.36525 22.47342 22.50399 22.50812 22.51074 22.52857 22.54631 22.55358 22.58365 22.59791 22.64886 22.66709 22.68774 22.69778 22.71368 22.73705 22.74108 22.78490 22.79456 31.37737 31.56747 41.48416 41.54154 41.54411 41.55043 41.56000 41.58685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.296554 -0.296588 -0.262904 -0.284454 -0.234228 -0.221656 -0.031440 0.014397 -0.632542 0.039556 0.213465 0.537082 0.529935 0.257728 -0.529850 -0.557870 -0.592370 0.186214 -0.352400 0.221982 0.192780 -0.555153 0.243559 -0.394394 -0.529252 -0.529194 -0.496690 -0.536043 0.257394 0.232193 0.267297 0.264492 0.258822 0.237633 0.295929 0.238191 0.252847 0.231392 0.229698 0.231882 0.224359 0.257883 0.227955 0.248137 0.230487 0.233303 0.232934 0.244053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C C C C C C C C C -0.296554 -0.296588 -0.262904 -0.284454 -0.234228 -0.221656 -0.031440 0.014397 -0.142955 0.039556 0.213465 0.537082 0.529935 0.257728 -0.262552 -0.293378 -0.333548 0.186214 -0.114767 0.221982 0.192780 -0.259224 0.243559 -0.156204 0.184685 0.184931 0.209889 0.174248 0.00000 5.12501065e-01 -1.34741272e+00 2.06389082e-01 4.20218022e+02 -1.43535262e+01 2.26777248e+02 3.30465991e+01 1.12420872e+01 2.08661962e+02 -4.1252 -3.1574 -0.0009 -0.0006 0.0003 8.2627 9.3235 21.7803 31.6288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8261 21.5601 31.6255 37.0554 52.8170 64.4923 67.8284 85.8384 97.3588 106.0179 114.2704 134.4614 143.3541 153.4858 156.6108 162.1822 166.8405 171.4787 208.4385 217.6657 227.9277 234.0307 264.9410 285.3478 302.1438 303.6089 312.7912 338.2631 345.8486 374.1930 377.9072 396.1367 417.1343 431.8805 460.6412 464.4066 484.1222 518.3087 540.1229 557.6795 575.4189 579.4235 593.5915 641.7022 652.7646 675.0394 702.3112 708.0263 718.4359 729.4856 737.6125 743.7150 776.0469 783.2793 809.8376 829.7592 857.2097 883.1650 893.9640 899.4614 901.5163 909.5130 925.3961 939.8964 950.8759 966.9997 985.7364 998.7111 1052.8235 1069.6183 1102.6667 1107.7377 1113.1802 1113.5679 1116.5048 1135.8858 1149.6602 1155.2445 1158.2034 1169.3411 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